1-[2-chloro-5-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 6721
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: c1c(ccc(c1C(=O)C)Cl)C(F)(F)F
• Canonical SMILES: CC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3O/c1-5(14)7-4-6(9(11,12)13)2-3-8(7)10/h2-4H,1H3
• InChIKey: YRGBMTWHOFQSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2'-Chloro-5'-(trifluoromethyl)acetophenone; 2-Chloro-5-(trifluoromethyl)acetophenone; 2′-Chloro-5′-(trifluoromethyl)acetophenone; 2'-Chloro-5'-(trifluoromethyl)acetophenone; 1-[2-Chloro-5-(trifluoromethyl)phenyl]ethan-1-one; 3-Acetyl-4-chlorobenzotrifluoride; 2'-Chloro-5'-(trifluoromethyl)acetophenone 97%; 2-氯-5-(三氟甲基)苯乙酮; 2′-氯-5′-(三氟甲基)苯乙酮; 2'-氯-5'-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 71648-45-8
• MDL Number: MFCD00045092
• PubChem SID: 160970028; 24879618
• PubChem CID: 144502

CALCULATED PROPERTIES

• Acid pKa: 15.462851
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0127864
• LogD (pH = 7.4): 3.0127864
• Log P: 3.0127864
• Molar Refractivity: 47.2393 cm^3
• Polarizability: 17.252134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-205 °C(lit.); 98-100°C/6mm
• Flash Point: 195.8 °F; 91 °C; 91.1°C
• Density: 1.392; 1.392 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4810(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 97+%
• Linear Formula: ClC6H3(CF3)COCH3

DETAILS

Sigma Aldrich - 559512

Packaging
1 g in glass bottle